7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide

C30H32FN5O5S — CID 86290584

About 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290584) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
• PubChem CID: 86290584
• Molecular Formula: C30H32FN5O5S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOC(CO)C5)sc34)cc2)c1
• InChI: InChI=1S/C30H32FN5O5S/c1-19-3-8-23(31)24(15-19)35-30(39)34-20-4-6-21(7-5-20)41-26-9-11-32-25-16-27(42-28(25)26)29(38)33-10-2-12-36-13-14-40-22(17-36)18-37/h3-9,11,15-16,22,37H,2,10,12-14,17-18H2,1H3,(H,33,38)(H2,34,35,39)
• InChIKey: GXYDEHHVGKZABR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?

The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290584) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOC(CO)C5)sc34)cc2)c1.

What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?

The InChIKey is GXYDEHHVGKZABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-19-3-8-23(31)24(15-19)35-30(39)34-20-4-6-21(7-5-20)41-26-9-11-32-25-16-27(42-28(25)26)29(38)33-10-2-12-36-13-14-40-22(17-36)18-37/h3-9,11,15-16,22,37H,2,10,12-14,17-18H2,1H3,(H,33,38)(H2,34,35,39).

What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).